[3-[2-(2-aminopyrimidin-5-yl)ethynyl]phenyl]carbamic acid

C13H10N4O2 — CID 68700778

IUPAC[3-[2-(2-aminopyrimidin-5-yl)ethynyl]phenyl]carbamic acid
SMILESNc1ncc(C#Cc2cccc(NC(=O)O)c2)cn1
InChIInChI=1S/C13H10N4O2/c14-12-15-7-10(8-16-12)5-4-9-2-1-3-11(6-9)17-13(18)19/h1-3,6-8,17H,(H,18,19)(H2,14,15,16)
InChIKeyBFBUCAHPTZXPGJ-UHFFFAOYSA-N
MW254.25 g/mol
LogP1.55
Rot. Bonds1

About [3-[2-(2-aminopyrimidin-5-yl)ethynyl]phenyl]carbamic acid

[3-[2-(2-aminopyrimidin-5-yl)ethynyl]phenyl]carbamic acid (PubChem CID 68700778) has the molecular formula C13H10N4O2 and a molecular weight of 254.25 g/mol. Its IUPAC name is [3-[2-(2-aminopyrimidin-5-yl)ethynyl]phenyl]carbamic acid.

Molecular Properties

Compound Name[3-[2-(2-aminopyrimidin-5-yl)ethynyl]phenyl]carbamic acid
PubChem CID68700778
Molecular FormulaC13H10N4O2
Molecular Weight254.25 g/mol
Exact Mass254.08
IUPAC Name[3-[2-(2-aminopyrimidin-5-yl)ethynyl]phenyl]carbamic acid
SMILESNc1ncc(C#Cc2cccc(NC(=O)O)c2)cn1
InChIInChI=1S/C13H10N4O2/c14-12-15-7-10(8-16-12)5-4-9-2-1-3-11(6-9)17-13(18)19/h1-3,6-8,17H,(H,18,19)(H2,14,15,16)
InChIKeyBFBUCAHPTZXPGJ-UHFFFAOYSA-N
XLogP1.55
TPSA101.13 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.25
LogP ≤ 51.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

phenyl N-[3-[2-(2-aminopyrimidin-5-yl)ethynyl]phenyl]carbamate
CID 11336469
1-[3-[2-(2-aminopyrimidin-5-yl)ethynyl]phenyl]-3-(2-fluorophenyl)urea
CID 11739499
1-[3-[2-(2-aminopyrimidin-5-yl)ethynyl]phenyl]-3-(3-methyl-1,2-oxazol-5-yl)urea
CID 11371040
N-[3-[2-(2-aminopyrimidin-5-yl)ethynyl]phenyl]-3-(1-cyanoethyl)benzamide
CID 11955247
1-[3-[2-(2-aminopyrimidin-5-yl)ethynyl]phenyl]-3-[[(1R,2R)-2-hydroxycyclohexyl]methyl]urea
CID 59198275
1-[3-[2-(2-aminopyrimidin-5-yl)ethynyl]phenyl]-3-(1-phenyl-2-pyrrolidin-1-ylethyl)urea
CID 59198271
5-[2-(3-aminophenyl)ethynyl]pyrimidine-4,6-diamine;1-[3-[2-(4,6-diaminopyrimidin-5-yl)ethynyl]phenyl]-3-phenylurea
CID 69371953
3-[2-(2-aminopyrimidin-5-yl)ethynyl]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide
CID 11545702
N-[3-(2-phenylethynyl)phenyl]acetamide
CID 90074626
1-[3-[2-(2-aminopyrimidin-5-yl)ethynyl]phenyl]-1-[3-(trifluoromethyl)anilino]urea
CID 68887828
N-[3-[2-(4-hydroxy-3,5-dimethylphenyl)ethynyl]phenyl]acetamide
CID 141482066
3-[2-(2-aminopyrimidin-5-yl)ethynyl]-4-methyl-N-(3-methyl-4-propan-2-ylphenyl)benzamide
CID 11675382

Frequently Asked Questions

What is the IUPAC name of [3-[2-(2-aminopyrimidin-5-yl)ethynyl]phenyl]carbamic acid?
The IUPAC name of [3-[2-(2-aminopyrimidin-5-yl)ethynyl]phenyl]carbamic acid (CID 68700778) is [3-[2-(2-aminopyrimidin-5-yl)ethynyl]phenyl]carbamic acid.
What is the SMILES notation for [3-[2-(2-aminopyrimidin-5-yl)ethynyl]phenyl]carbamic acid?
The canonical SMILES for [3-[2-(2-aminopyrimidin-5-yl)ethynyl]phenyl]carbamic acid is Nc1ncc(C#Cc2cccc(NC(=O)O)c2)cn1.
What is the InChIKey of [3-[2-(2-aminopyrimidin-5-yl)ethynyl]phenyl]carbamic acid?
The InChIKey is BFBUCAHPTZXPGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10N4O2/c14-12-15-7-10(8-16-12)5-4-9-2-1-3-11(6-9)17-13(18)19/h1-3,6-8,17H,(H,18,19)(H2,14,15,16).
What are the key properties of [3-[2-(2-aminopyrimidin-5-yl)ethynyl]phenyl]carbamic acid?
[3-[2-(2-aminopyrimidin-5-yl)ethynyl]phenyl]carbamic acid has a molecular weight of 254.25 g/mol, XLogP of 1.55, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[2-(2-aminopyrimidin-5-yl)ethynyl]phenyl]carbamic acid is sourced from PubChem (CID 68700778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).